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We present an ab-initio density function theory to investigate the electronicand magnetic structures of the bilayer graphene with intercalated atoms C, N,and O. The intercalated atom although initially positioned at the middle siteof the bilayer interval will finally be adsorbed to one graphene layer. Both Nand O atoms favor the bridge site (i.e. above the carbon-carbon bonding of thelower graphene layer), while the C atom prefers the hollow site (i.e. justabove a carbon atom of the lower graphene layer and simultaneously below thecenter of a carbon hexagon of the upper layer). Concerning the magneticproperty, both C and N adatoms can induce itinerant Stoner magnetism byintroducing extended or quasilocalized states around the Fermi level. Full spinpolarization can be obtained in N-intercalated system and the magnetic momentmainly focuses on the N atom. In C-intercalated system, both the foreign C atomand some carbon atoms of the bilayer graphene are induced to be spin-polarized.N and O atoms can easily get electrons from carbon atoms of bilayer graphene,which leads to Fermi level shifting downward to valence band and thus producingthe metallic behavior in bilayer graphene.

Electronic and magnetic properties of bilayer graphene with intercalated adsorption atoms C, N and O